PubChemLite - Schembl13344542 (C34H33BrN2O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCC(C1=CC=C2CCC3=C2C1=CC=C3)(C(C4=CC=CC=C4)C5=C(N=C6C=CC(=CC6=C5)Br)OC)O

InChI

InChI=1S/C34H33BrN2O2/c1-37(2)19-18-34(38,29-16-14-23-13-12-22-10-7-11-27(29)31(22)23)32(24-8-5-4-6-9-24)28-21-25-20-26(35)15-17-30(25)36-33(28)39-3/h4-11,14-17,20-21,32,38H,12-13,18-19H2,1-3H3

InChIKey

KASSLOCZAHROFE-UHFFFAOYSA-N

Compound name

1-(6-bromo-2-methoxyquinolin-3-yl)-2-(1,2-dihydroacenaphthylen-5-yl)-4-(dimethylamino)-1-phenylbutan-2-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	581.17983	244.5
[M+Na]+	603.16177	250.4
[M-H]-	579.16527	255.5
[M+NH4]+	598.20637	254.0
[M+K]+	619.13571	238.7
[M+H-H2O]+	563.16981	239.6
[M+HCOO]-	625.17075	256.1
[M+CH3COO]-	639.18640	251.4
[M+Na-2H]-	601.14722	245.6
[M]+	580.17200	265.7
[M]-	580.17310	265.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.17983

244.5

[M+Na]+

603.16177

250.4

[M-H]-

579.16527

255.5

[M+NH4]+

598.20637

254.0

[M+K]+

619.13571

238.7

[M+H-H2O]+

563.16981

239.6

[M+HCOO]-

625.17075

256.1

[M+CH3COO]-

639.18640

251.4

[M+Na-2H]-

601.14722

245.6

[M]+

580.17200

265.7

[M]-

580.17310

265.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl13344542

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe